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IBS-ZINC02245337

 MMsINC code: MMs01814079
Type: Neutral
Formula: C23H22N6O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(\N=C/c2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H22N6O/c24-21-19(23(30)26-16-10-4-5-11-16)20-22(28-18-13-7-6-12-17(18)27-20)29(21)25-14-15-8-2-1-3-9-15/h1-3,6-9,12-14,16H,4-5,10-11,24H2,(H,26,30)/b25-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -5.68774  SlogP: 3.7213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208588  Sterimol/B1: 2.50866  Sterimol/B2: 3.14187  Sterimol/B3: 7.31112
  Sterimol/B4: 8.77897  Sterimol/L: 14.6039 
 
 Surface and Volume Properties
  Accessible surface: 656.005  Positive charged surface: 414.704  Negative charged surface: 241.301  Volume: 380
  Hydrophobic surface: 518.882  Hydrophilic surface: 137.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.